First-principles calculations and Monte Carlo simulations were employed to explore the effect of magnetic anisotropy on magnetocaloric properties and the magnetocrystalline anisotropy energy (MAE) of AYbO3 (A = Sr, Ba and Ca) perovskite oxides. The equilibrium lattice constant a0 is calculated AYbO3 (A = Sr, Ba and Ca). The elastic constants and related mechanical quantities such as bulk modulus B, Zener anisotropy factor A and Cauchy pressure Cp were calculated. CaYbO3 and SrYbO3 exhibit the half-metallic characteristic. While BaYbO3 exhibits semiconductor character. Sr, Ba and Ca atoms located in the A site affected the values of magnetocrystalline anisotropy energy (MAE) so changing the sign of the magnetic anisotropy constant in SrYbO3. The magnetic anisotropy shows that the easy axis is along the axis [100] for SrYbO3, CaYbO3 and BaYbO3 respectively. The critical temperature around Tc = 65 K using the MCS method. The isothermal magnetic entropy change was calculated for BaYbO3 under different magnetic fields and magnetic anisotropy. The highest isothermal entropy change obtained at H = 5T and D = 0 is 5.51 J/kg.K. While it’s equal to 8.10 J/kg.T at H = 5T and D =5.
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